Structure of PDB 2bdi Chain B Binding Site BS01

Receptor Information
>2bdi Chain B (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IINGEDCSPHSQPWQAALVMENELFCSGVLVHPQWVLSAAHCFQNSYTIG
LGLHSLEADQEPGSQMVEASLSVRHPEYNRPLLANDLMLIKLDESVSESD
TIRSISIASQCPTAGNSCLVSGWGLLANGRMPTVLQCVNVSVVSEEVCSK
LYDPLYHPSMFCAGGGQDQKDSCNGDSGGPLICNGYLQGLVSFGKAPCGQ
VGVPGVYTNLCKFTEWIEKTVQA
Ligand information
Ligand IDPBZ
InChIInChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)/p+1
InChIKeyWPANETAWYGDRLL-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04N/C(c1ccc(N)cc1)=[NH2+]
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=[NH2+])N)N
CACTVS 3.341NC(=[NH2+])c1ccc(N)cc1
FormulaC7 H10 N3
NameP-AMINO BENZAMIDINE
ChEMBL
DrugBank
ZINC
PDB chain2bdi Chain B Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2bdi Crystal structures of human tissue kallikrein 4: activity modulation by a specific zinc binding site.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D189 S190 S195 V213 S214 F215 G216
Binding residue
(residue number reindexed from 1)		D171 S172 S177 V191 S192 F193 G194
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D102 N192 G193 D194 S195 G196
Catalytic site (residue number reindexed from 1) H41 D86 N174 G175 D176 S177 G178
Enzyme Commision number 3.4.21.-
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
GO:0005515 protein binding
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0022617 extracellular matrix disassembly
GO:0031214 biomineral tissue development
GO:0097186 amelogenesis
Cellular Component
GO:0005576 extracellular region
GO:0030141 secretory granule

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2bdi, PDBe:2bdi, PDBj:2bdi
PDBsum2bdi
PubMed16950394
UniProtQ9Y5K2|KLK4_HUMAN Kallikrein-4 (Gene Name=KLK4)

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